Averaged Condensed Phase Model for Simulating Molecules in Complex Environments.

Autor: Nocito D; Department of Chemistry, University of California , Riverside, California 92521, United States., Beran GJ; Department of Chemistry, University of California , Riverside, California 92521, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2017 Mar 14; Vol. 13 (3), pp. 1117-1129. Date of Electronic Publication: 2017 Feb 07.

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.

Autor: Hartman JD; Department of Chemistry, University of California , Riverside, California 92521 United States., Day GM; School of Chemistry, University of Southampton , Highfield, Southampton SO17 1BJ, United Kingdom., Beran GJ; Department of Chemistry, University of California , Riverside, California 92521 United States.

Publikováno v: Crystal growth & design [Cryst Growth Des] 2016 Nov 02; Vol. 16 (11), pp. 6479-6493. Date of Electronic Publication: 2016 Oct 04.

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

Autor: Heit YN; Department of Chemistry, University of California, Riverside, California 92521, USA., Beran GJ; Department of Chemistry, University of California, Riverside, California 92521, USA.

Publikováno v: Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2016 Aug 01; Vol. 72 (Pt 4), pp. 514-29. Date of Electronic Publication: 2016 Jul 16.

Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.

Autor: Hartman JD; Department of Chemistry, University of California, Riverside, California 92521, USA., Monaco S; The Pennsylvania State University, The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456, USA., Schatschneider B; The Pennsylvania State University, The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456, USA., Beran GJ; Department of Chemistry, University of California, Riverside, California 92521, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2015 Sep 14; Vol. 143 (10), pp. 102809.

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods.

Autor: Řezáč J; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , 166 10 Prague, Czech Republic., Huang Y; Department of Chemistry, University of California , Riverside, California 92521 United States., Hobza P; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , 166 10 Prague, Czech Republic.; Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University , 771 46 Olomouc, Czech Republic., Beran GJ; Department of Chemistry, University of California , Riverside, California 92521 United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2015 Jul 14; Vol. 11 (7), pp. 3065-79.